REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2vmi_1_A DATA FIRST_RESID 905 DATA SEQUENCE ETSVYLSELE WKSASTGYGE IQKDASCDGN TITLKGENGE KVSYDKGIGT DATA SEQUENCE HAHSEIVYSL EGLDYYDYFE TFVGVDQEXA GTVASISFEV YLDNEKVFDS DATA SEQUENCE GLXTGDTTQK HVKVPIAGKN TLKLVVKDGG DSIGSDHGSF GDAKLT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 905 E HA 0.000 nan 4.350 nan 0.000 0.291 905 E C 0.000 176.671 176.600 0.119 0.000 1.382 905 E CA 0.000 56.426 56.400 0.044 0.000 0.976 905 E CB 0.000 29.732 29.700 0.054 0.000 0.812 906 T N 0.190 114.794 114.554 0.083 0.000 2.915 906 T HA -0.062 4.288 4.350 -0.000 0.000 0.269 906 T C 0.756 175.551 174.700 0.159 0.000 1.071 906 T CA 1.409 63.579 62.100 0.115 0.000 1.132 906 T CB -0.016 68.888 68.868 0.059 0.000 0.878 906 T HN 0.483 nan 8.240 nan 0.000 0.479 907 S N -0.173 115.531 115.700 0.008 0.000 2.564 907 S HA 0.669 5.139 4.470 -0.000 0.000 0.274 907 S C -1.365 173.019 174.600 -0.361 0.000 1.124 907 S CA -0.922 57.141 58.200 -0.229 0.000 0.869 907 S CB 2.329 65.355 63.200 -0.290 0.000 1.105 907 S HN -0.063 nan 8.310 nan 0.000 0.472 908 V N 2.633 122.206 119.914 -0.569 0.000 2.443 908 V HA 0.405 4.525 4.120 -0.000 0.000 0.293 908 V C -1.405 174.451 176.094 -0.397 0.000 1.021 908 V CA -0.664 61.398 62.300 -0.395 0.000 0.848 908 V CB 0.762 32.363 31.823 -0.369 0.000 0.998 908 V HN 0.910 nan 8.190 nan 0.000 0.424 909 Y N 3.801 124.046 120.300 -0.092 0.000 2.411 909 Y HA 0.220 4.770 4.550 -0.000 0.000 0.333 909 Y C 1.537 177.384 175.900 -0.088 0.000 1.186 909 Y CA -0.249 57.817 58.100 -0.056 0.000 1.381 909 Y CB 0.644 39.100 38.460 -0.006 0.000 1.273 909 Y HN 0.520 nan 8.280 nan 0.000 0.546 910 L N 1.132 122.363 121.223 0.015 0.000 2.129 910 L HA -0.266 4.074 4.340 -0.000 0.000 0.212 910 L C 2.172 179.053 176.870 0.018 0.000 1.087 910 L CA 1.756 56.495 54.840 -0.169 0.000 0.757 910 L CB -0.632 41.253 42.059 -0.291 0.000 0.896 910 L HN 0.770 nan 8.230 nan 0.000 0.434 911 S N -1.064 114.714 115.700 0.132 0.000 2.507 911 S HA -0.147 4.323 4.470 -0.000 0.000 0.235 911 S C 1.463 176.121 174.600 0.096 0.000 0.988 911 S CA 0.763 59.050 58.200 0.145 0.000 0.944 911 S CB -0.277 63.001 63.200 0.131 0.000 0.762 911 S HN 0.536 nan 8.310 nan 0.000 0.526 912 E N 0.478 120.732 120.200 0.090 0.000 2.435 912 E HA 0.221 4.570 4.350 -0.000 0.000 0.195 912 E C 0.126 176.743 176.600 0.029 0.000 1.029 912 E CA 0.115 56.548 56.400 0.056 0.000 0.865 912 E CB 0.025 29.768 29.700 0.071 0.000 0.833 912 E HN 0.552 nan 8.360 nan 0.000 0.510 913 L N 1.110 122.359 121.223 0.044 0.000 2.375 913 L HA 0.335 4.675 4.340 -0.000 0.000 0.268 913 L C 0.079 176.992 176.870 0.071 0.000 1.058 913 L CA -0.876 54.008 54.840 0.074 0.000 0.803 913 L CB 1.160 43.272 42.059 0.088 0.000 1.212 913 L HN -0.090 nan 8.230 nan 0.000 0.451 914 E N 1.113 121.313 120.200 0.001 0.000 2.216 914 E HA 0.251 4.600 4.350 -0.000 0.000 0.279 914 E C -1.234 175.299 176.600 -0.112 0.000 0.997 914 E CA -0.647 55.618 56.400 -0.225 0.000 0.817 914 E CB 0.785 30.344 29.700 -0.234 0.000 1.096 914 E HN 0.285 nan 8.360 nan 0.000 0.393 915 W N 3.790 125.007 121.300 -0.138 0.000 2.215 915 W HA 0.424 5.083 4.660 -0.000 0.000 0.342 915 W C 0.488 176.873 176.519 -0.224 0.000 1.237 915 W CA -0.809 56.264 57.345 -0.454 0.000 1.283 915 W CB 0.400 29.430 29.460 -0.717 0.000 1.131 915 W HN 0.564 nan 8.180 nan 0.000 0.606 916 K N 0.995 121.430 120.400 0.058 0.000 2.148 916 K HA -0.021 4.299 4.320 -0.000 0.000 0.204 916 K C 0.221 176.887 176.600 0.110 0.000 1.050 916 K CA 1.450 57.771 56.287 0.057 0.000 0.942 916 K CB -0.159 32.348 32.500 0.010 0.000 0.724 916 K HN 0.601 nan 8.250 nan 0.000 0.446 917 S N -1.189 114.573 115.700 0.103 0.000 2.565 917 S HA 0.694 5.164 4.470 -0.000 0.000 0.274 917 S C -1.707 172.697 174.600 -0.326 0.000 1.144 917 S CA -0.960 57.240 58.200 -0.001 0.000 0.849 917 S CB 2.177 65.346 63.200 -0.052 0.000 1.103 917 S HN 0.107 nan 8.310 nan 0.000 0.455 918 A N 1.253 123.800 122.820 -0.455 0.000 2.491 918 A HA 0.834 5.154 4.320 -0.000 0.000 0.293 918 A C -0.390 176.947 177.584 -0.412 0.000 1.047 918 A CA -0.195 51.400 52.037 -0.736 0.000 0.735 918 A CB 1.106 19.059 19.000 -1.745 0.000 1.281 918 A HN 2.055 nan 8.150 nan 0.000 0.398 919 S N 0.750 116.276 115.700 -0.290 0.000 2.600 919 S HA 0.954 5.424 4.470 -0.000 0.000 0.300 919 S C -0.276 174.239 174.600 -0.142 0.000 1.087 919 S CA -0.347 57.756 58.200 -0.162 0.000 0.965 919 S CB 2.081 65.242 63.200 -0.065 0.000 1.089 919 S HN 1.728 nan 8.310 nan 0.000 0.496 920 T N -0.789 113.717 114.554 -0.080 0.000 2.853 920 T HA 0.585 4.935 4.350 -0.000 0.000 0.311 920 T C 0.858 175.562 174.700 0.006 0.000 1.307 920 T CA -0.031 62.051 62.100 -0.030 0.000 1.019 920 T CB 1.093 69.933 68.868 -0.045 0.000 1.264 920 T HN 0.978 nan 8.240 nan 0.000 0.497 921 G N 0.833 109.673 108.800 0.066 0.000 2.813 921 G HA2 0.259 4.219 3.960 -0.000 0.000 0.209 921 G HA3 0.259 4.219 3.960 -0.000 0.000 0.209 921 G C -0.318 174.495 174.900 -0.146 0.000 1.150 921 G CA 0.473 45.586 45.100 0.022 0.000 0.785 921 G HN 0.716 nan 8.290 nan 0.000 0.535 922 Y N -0.998 119.116 120.300 -0.309 0.000 2.424 922 Y HA 0.442 4.991 4.550 -0.000 0.000 0.323 922 Y C 0.632 176.436 175.900 -0.161 0.000 1.174 922 Y CA -0.332 57.570 58.100 -0.330 0.000 1.060 922 Y CB 0.758 38.845 38.460 -0.622 0.000 1.314 922 Y HN 0.659 nan 8.280 nan 0.000 0.439 923 G N 4.418 112.658 108.800 -0.933 0.000 2.574 923 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.286 923 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.286 923 G C -0.660 174.028 174.900 -0.353 0.000 1.212 923 G CA 0.495 45.069 45.100 -0.878 0.000 0.979 923 G HN 0.809 nan 8.290 nan 0.000 0.557 924 E N -0.472 119.597 120.200 -0.218 0.000 2.207 924 E HA 0.570 4.920 4.350 -0.000 0.000 0.270 924 E C -0.384 176.213 176.600 -0.005 0.000 0.927 924 E CA -0.921 55.441 56.400 -0.062 0.000 0.799 924 E CB 1.749 31.451 29.700 0.003 0.000 1.172 924 E HN 0.436 nan 8.360 nan 0.000 0.404 925 I N 3.207 123.779 120.570 0.003 0.000 2.581 925 I HA -0.080 4.090 4.170 -0.000 0.000 0.285 925 I C 0.270 176.495 176.117 0.180 0.000 1.129 925 I CA 0.423 61.736 61.300 0.023 0.000 1.397 925 I CB 0.039 37.895 38.000 -0.240 0.000 1.399 925 I HN 0.182 nan 8.210 nan 0.000 0.537 926 Q N 6.725 126.627 119.800 0.170 0.000 2.257 926 Q HA 0.351 4.690 4.340 -0.000 0.000 0.255 926 Q C -0.491 175.634 176.000 0.208 0.000 0.920 926 Q CA -0.707 55.202 55.803 0.177 0.000 0.927 926 Q CB 1.692 30.516 28.738 0.143 0.000 1.229 926 Q HN 0.452 nan 8.270 nan 0.000 0.433 927 K N 2.375 122.890 120.400 0.191 0.000 2.276 927 K HA 0.081 4.401 4.320 -0.000 0.000 0.285 927 K C -0.598 176.073 176.600 0.119 0.000 1.062 927 K CA -0.277 56.112 56.287 0.169 0.000 0.918 927 K CB 0.640 33.222 32.500 0.138 0.000 1.055 927 K HN 0.474 nan 8.250 nan 0.000 0.477 928 D N 0.466 120.935 120.400 0.116 0.000 2.945 928 D HA -0.210 4.430 4.640 -0.000 0.000 0.225 928 D C -0.721 175.633 176.300 0.090 0.000 1.158 928 D CA 1.441 55.489 54.000 0.081 0.000 0.805 928 D CB -0.914 39.905 40.800 0.031 0.000 1.098 928 D HN 0.655 nan 8.370 nan 0.000 0.426 929 A N -0.727 122.162 122.820 0.116 0.000 2.612 929 A HA 0.682 5.001 4.320 -0.000 0.000 0.293 929 A C 0.287 177.953 177.584 0.137 0.000 1.075 929 A CA 0.019 52.125 52.037 0.115 0.000 0.680 929 A CB 1.197 20.258 19.000 0.101 0.000 1.279 929 A HN 0.347 nan 8.150 nan 0.000 0.411 930 S N -0.521 115.261 115.700 0.136 0.000 2.606 930 S HA 0.208 4.678 4.470 -0.000 0.000 0.257 930 S C 1.491 176.180 174.600 0.149 0.000 1.327 930 S CA 0.105 58.395 58.200 0.151 0.000 0.984 930 S CB 0.193 63.490 63.200 0.161 0.000 0.941 930 S HN 2.108 nan 8.310 nan 0.000 0.576 931 C N -1.126 118.257 119.300 0.138 0.000 2.437 931 C HA 0.115 4.575 4.460 -0.000 0.000 0.283 931 C C 1.244 176.345 174.990 0.185 0.000 1.424 931 C CA 0.485 59.583 59.018 0.133 0.000 1.782 931 C CB -1.660 26.138 27.740 0.096 0.000 1.833 931 C HN 0.784 nan 8.230 nan 0.000 0.532 932 D N 0.478 120.982 120.400 0.175 0.000 2.340 932 D HA 0.280 4.920 4.640 -0.000 0.000 0.217 932 D C 1.859 178.253 176.300 0.157 0.000 1.081 932 D CA 1.234 55.353 54.000 0.200 0.000 0.842 932 D CB 0.173 41.097 40.800 0.206 0.000 0.934 932 D HN 0.741 nan 8.370 nan 0.000 0.511 933 G N 0.862 109.745 108.800 0.138 0.000 2.132 933 G HA2 -0.283 3.676 3.960 -0.000 0.000 0.234 933 G HA3 -0.283 3.676 3.960 -0.000 0.000 0.234 933 G C 0.167 175.123 174.900 0.094 0.000 0.989 933 G CA -0.262 44.903 45.100 0.108 0.000 0.676 933 G HN 0.373 nan 8.290 nan 0.000 0.522 934 N N 0.017 118.777 118.700 0.101 0.000 2.476 934 N HA 0.523 5.263 4.740 -0.000 0.000 0.275 934 N C 0.370 175.931 175.510 0.084 0.000 1.190 934 N CA -0.198 52.903 53.050 0.085 0.000 0.977 934 N CB 0.518 39.057 38.487 0.087 0.000 1.200 934 N HN 0.064 nan 8.380 nan 0.000 0.515 935 T N 1.331 115.927 114.554 0.068 0.000 2.905 935 T HA 0.018 4.368 4.350 -0.000 0.000 0.299 935 T C 0.660 175.418 174.700 0.098 0.000 1.024 935 T CA 0.185 62.328 62.100 0.072 0.000 1.151 935 T CB -0.226 68.670 68.868 0.047 0.000 0.987 935 T HN 0.235 nan 8.240 nan 0.000 0.535 936 I N 4.103 124.750 120.570 0.128 0.000 2.752 936 I HA 0.093 4.263 4.170 -0.000 0.000 0.289 936 I C 1.113 177.347 176.117 0.194 0.000 1.197 936 I CA 0.387 61.783 61.300 0.160 0.000 1.432 936 I CB 0.201 38.306 38.000 0.176 0.000 1.359 936 I HN 0.706 nan 8.210 nan 0.000 0.571 937 T N 5.231 119.883 114.554 0.163 0.000 2.912 937 T HA 0.768 5.118 4.350 -0.000 0.000 0.299 937 T C -0.645 174.140 174.700 0.141 0.000 1.052 937 T CA -0.928 61.264 62.100 0.154 0.000 0.996 937 T CB 1.652 70.565 68.868 0.074 0.000 1.070 937 T HN 0.344 nan 8.240 nan 0.000 0.465 938 L N 0.756 122.078 121.223 0.166 0.000 2.283 938 L HA 0.689 5.029 4.340 -0.000 0.000 0.259 938 L C -0.370 176.541 176.870 0.069 0.000 1.027 938 L CA -1.567 53.339 54.840 0.109 0.000 0.828 938 L CB 2.154 44.283 42.059 0.117 0.000 1.380 938 L HN 0.570 nan 8.230 nan 0.000 0.425 939 K N 0.787 121.216 120.400 0.048 0.000 2.316 939 K HA 0.389 4.708 4.320 -0.000 0.000 0.289 939 K C -0.005 176.609 176.600 0.024 0.000 1.070 939 K CA -0.023 56.281 56.287 0.029 0.000 0.928 939 K CB 0.811 33.328 32.500 0.029 0.000 1.039 939 K HN 0.633 nan 8.250 nan 0.000 0.480 940 G N 2.484 111.284 108.800 0.001 0.000 2.599 940 G HA2 0.039 3.999 3.960 -0.000 0.000 0.264 940 G HA3 0.039 3.999 3.960 -0.000 0.000 0.264 940 G C 0.231 175.131 174.900 -0.000 0.000 1.200 940 G CA -0.474 44.618 45.100 -0.013 0.000 0.896 940 G HN 0.871 nan 8.290 nan 0.000 0.536 941 E N 0.048 120.248 120.200 -0.000 0.000 2.204 941 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 941 E C 1.864 178.463 176.600 -0.002 0.000 0.989 941 E CA 1.075 57.480 56.400 0.007 0.000 0.824 941 E CB 0.095 29.802 29.700 0.012 0.000 0.756 941 E HN 0.593 nan 8.360 nan 0.000 0.477 942 N N -0.548 118.144 118.700 -0.012 0.000 2.521 942 N HA -0.028 4.712 4.740 -0.000 0.000 0.188 942 N C 1.180 176.683 175.510 -0.011 0.000 1.146 942 N CA 1.108 54.149 53.050 -0.014 0.000 0.893 942 N CB 0.374 38.848 38.487 -0.021 0.000 0.975 942 N HN 0.224 nan 8.380 nan 0.000 0.451 943 G N -0.761 108.034 108.800 -0.008 0.000 2.268 943 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.240 943 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.240 943 G C -0.110 174.784 174.900 -0.010 0.000 1.010 943 G CA 0.246 45.342 45.100 -0.006 0.000 0.618 943 G HN 0.436 nan 8.290 nan 0.000 0.516 944 E N 1.074 121.264 120.200 -0.017 0.000 2.345 944 E HA 0.430 4.780 4.350 -0.000 0.000 0.259 944 E C 0.496 177.081 176.600 -0.026 0.000 1.117 944 E CA -0.433 55.953 56.400 -0.023 0.000 0.913 944 E CB 0.645 30.326 29.700 -0.032 0.000 1.057 944 E HN 0.456 nan 8.360 nan 0.000 0.432 945 K N 0.350 120.734 120.400 -0.027 0.000 2.295 945 K HA 0.262 4.582 4.320 -0.000 0.000 0.270 945 K C -0.425 176.139 176.600 -0.060 0.000 1.011 945 K CA -0.286 55.986 56.287 -0.025 0.000 0.953 945 K CB 0.706 33.196 32.500 -0.016 0.000 0.956 945 K HN 0.139 nan 8.250 nan 0.000 0.477 946 V N 2.152 122.026 119.914 -0.067 0.000 2.448 946 V HA 0.165 4.285 4.120 -0.000 0.000 0.295 946 V C -0.338 175.629 176.094 -0.211 0.000 1.025 946 V CA -0.721 61.465 62.300 -0.189 0.000 0.859 946 V CB 1.666 33.345 31.823 -0.240 0.000 0.988 946 V HN 0.736 nan 8.190 nan 0.000 0.431 947 S N 3.815 119.332 115.700 -0.306 0.000 2.578 947 S HA 0.750 5.220 4.470 -0.000 0.000 0.283 947 S C -1.147 173.172 174.600 -0.468 0.000 1.195 947 S CA -0.386 57.689 58.200 -0.208 0.000 1.050 947 S CB 0.932 64.063 63.200 -0.116 0.000 1.012 947 S HN 0.564 nan 8.310 nan 0.000 0.511 948 Y N 0.591 120.868 120.300 -0.038 0.000 2.338 948 Y HA 0.228 4.778 4.550 -0.000 0.000 0.333 948 Y C 0.901 176.788 175.900 -0.022 0.000 0.968 948 Y CA -0.840 57.243 58.100 -0.028 0.000 1.123 948 Y CB 1.456 39.917 38.460 0.002 0.000 1.165 948 Y HN 0.662 nan 8.280 nan 0.000 0.452 949 D N 1.406 121.843 120.400 0.060 0.000 2.117 949 D HA -0.087 4.553 4.640 -0.000 0.000 0.198 949 D C 0.043 176.335 176.300 -0.012 0.000 0.982 949 D CA 1.625 55.628 54.000 0.004 0.000 0.828 949 D CB 0.448 41.218 40.800 -0.050 0.000 0.967 949 D HN 0.197 nan 8.370 nan 0.000 0.464 950 K N -0.740 119.648 120.400 -0.019 0.000 2.267 950 K HA 0.716 5.036 4.320 -0.000 0.000 0.246 950 K C 0.210 176.861 176.600 0.084 0.000 0.954 950 K CA -0.641 55.594 56.287 -0.086 0.000 0.824 950 K CB 2.000 34.201 32.500 -0.499 0.000 1.167 950 K HN 0.181 nan 8.250 nan 0.000 0.431 951 G N 0.594 109.458 108.800 0.108 0.000 2.333 951 G HA2 0.242 4.202 3.960 -0.000 0.000 0.288 951 G HA3 0.242 4.202 3.960 -0.000 0.000 0.288 951 G C -1.849 173.170 174.900 0.199 0.000 1.286 951 G CA -0.786 44.415 45.100 0.167 0.000 0.865 951 G HN 0.283 nan 8.290 nan 0.000 0.506 952 I N 1.223 121.953 120.570 0.266 0.000 2.499 952 I HA 0.572 4.741 4.170 -0.000 0.000 0.288 952 I C 0.537 176.868 176.117 0.356 0.000 1.048 952 I CA -0.436 61.047 61.300 0.305 0.000 1.062 952 I CB 1.088 39.260 38.000 0.287 0.000 1.238 952 I HN 0.858 nan 8.210 nan 0.000 0.426 953 G N 3.378 112.338 108.800 0.267 0.000 2.368 953 G HA2 0.606 4.566 3.960 -0.000 0.000 0.320 953 G HA3 0.606 4.566 3.960 -0.000 0.000 0.320 953 G C -0.513 174.513 174.900 0.210 0.000 1.158 953 G CA -0.158 45.080 45.100 0.231 0.000 0.912 953 G HN 0.567 nan 8.290 nan 0.000 0.456 954 T N -0.316 114.364 114.554 0.210 0.000 2.654 954 T HA 0.582 4.932 4.350 -0.000 0.000 0.289 954 T C -1.787 172.996 174.700 0.139 0.000 1.062 954 T CA -0.588 61.610 62.100 0.163 0.000 1.041 954 T CB 1.711 70.677 68.868 0.164 0.000 1.417 954 T HN 0.550 nan 8.240 nan 0.000 0.510 955 H N 0.128 119.207 119.070 0.015 0.000 2.856 955 H HA 0.653 5.209 4.556 -0.000 0.000 0.355 955 H C -0.365 174.955 175.328 -0.013 0.000 1.079 955 H CA -0.128 55.919 56.048 -0.002 0.000 1.240 955 H CB 1.540 31.313 29.762 0.018 0.000 1.701 955 H HN 0.927 nan 8.280 nan 0.000 0.527 956 A N 4.152 126.993 122.820 0.035 0.000 2.520 956 A HA 0.039 4.359 4.320 -0.000 0.000 0.235 956 A C 0.119 177.867 177.584 0.274 0.000 1.065 956 A CA 0.015 52.092 52.037 0.067 0.000 0.764 956 A CB -0.152 18.838 19.000 -0.017 0.000 1.002 956 A HN 0.792 nan 8.150 nan 0.000 0.502 957 H N 1.490 120.619 119.070 0.098 0.000 2.646 957 H HA 0.422 4.978 4.556 -0.000 0.000 0.325 957 H C -0.524 174.819 175.328 0.025 0.000 1.075 957 H CA 0.834 56.904 56.048 0.036 0.000 1.421 957 H CB 0.908 30.679 29.762 0.015 0.000 1.461 957 H HN 0.601 nan 8.280 nan 0.000 0.525 958 S N 4.170 119.644 115.700 -0.377 0.000 2.538 958 S HA 0.353 4.823 4.470 -0.000 0.000 0.288 958 S C -1.251 173.170 174.600 -0.298 0.000 1.108 958 S CA -0.771 57.298 58.200 -0.218 0.000 0.971 958 S CB 1.180 64.333 63.200 -0.078 0.000 1.041 958 S HN 0.792 nan 8.310 nan 0.000 0.483 959 E N 3.490 123.578 120.200 -0.187 0.000 2.260 959 E HA 0.471 4.821 4.350 -0.000 0.000 0.266 959 E C -1.240 175.235 176.600 -0.208 0.000 0.887 959 E CA -0.416 55.895 56.400 -0.149 0.000 0.777 959 E CB 1.856 31.506 29.700 -0.083 0.000 1.205 959 E HN 0.554 nan 8.360 nan 0.000 0.414 960 I N 2.560 123.005 120.570 -0.210 0.000 2.466 960 I HA 0.384 4.554 4.170 -0.000 0.000 0.289 960 I C -0.729 175.228 176.117 -0.267 0.000 1.026 960 I CA -1.129 59.964 61.300 -0.346 0.000 1.078 960 I CB 1.919 39.713 38.000 -0.344 0.000 1.249 960 I HN 0.179 nan 8.210 nan 0.000 0.429 961 V N 6.571 126.290 119.914 -0.325 0.000 2.487 961 V HA 0.424 4.544 4.120 -0.000 0.000 0.298 961 V C -1.090 174.839 176.094 -0.275 0.000 1.028 961 V CA -0.679 61.506 62.300 -0.193 0.000 0.860 961 V CB 1.555 33.311 31.823 -0.112 0.000 0.991 961 V HN 0.428 nan 8.190 nan 0.000 0.427 962 Y N 1.827 122.125 120.300 -0.004 0.000 2.364 962 Y HA 0.499 5.048 4.550 -0.000 0.000 0.340 962 Y C 0.686 176.582 175.900 -0.007 0.000 0.975 962 Y CA -0.377 57.730 58.100 0.012 0.000 1.089 962 Y CB 2.166 40.603 38.460 -0.037 0.000 1.192 962 Y HN 0.596 nan 8.280 nan 0.000 0.454 963 S N 3.125 118.914 115.700 0.149 0.000 2.549 963 S HA 0.267 4.737 4.470 -0.000 0.000 0.279 963 S C 0.454 175.115 174.600 0.100 0.000 1.321 963 S CA -0.393 57.863 58.200 0.094 0.000 1.054 963 S CB 0.255 63.494 63.200 0.065 0.000 0.899 963 S HN 0.760 nan 8.310 nan 0.000 0.497 964 L N 3.383 124.645 121.223 0.066 0.000 2.667 964 L HA 0.297 4.637 4.340 -0.000 0.000 0.232 964 L C 0.754 177.652 176.870 0.046 0.000 1.138 964 L CA -0.029 54.848 54.840 0.060 0.000 0.921 964 L CB -0.108 41.976 42.059 0.043 0.000 1.180 964 L HN 0.653 nan 8.230 nan 0.000 0.487 965 E N 1.052 121.274 120.200 0.037 0.000 2.415 965 E HA 0.094 4.443 4.350 -0.000 0.000 0.263 965 E C 1.078 177.699 176.600 0.035 0.000 0.995 965 E CA 0.692 57.103 56.400 0.019 0.000 0.915 965 E CB 0.567 30.278 29.700 0.019 0.000 0.951 965 E HN 0.361 nan 8.360 nan 0.000 0.449 966 G N 3.245 112.047 108.800 0.003 0.000 2.166 966 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.260 966 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.260 966 G C 0.475 175.453 174.900 0.131 0.000 0.986 966 G CA 0.388 45.510 45.100 0.037 0.000 0.683 966 G HN 0.526 nan 8.290 nan 0.000 0.527 967 L N 0.699 121.978 121.223 0.092 0.000 3.358 967 L HA 0.238 4.578 4.340 -0.000 0.000 0.301 967 L C 1.373 178.317 176.870 0.123 0.000 1.276 967 L CA 0.340 55.346 54.840 0.278 0.000 1.028 967 L CB 0.371 42.604 42.059 0.290 0.000 1.421 967 L HN 0.286 nan 8.230 nan 0.000 0.604 968 D N -0.697 119.593 120.400 -0.183 0.000 2.378 968 D HA -0.182 4.458 4.640 -0.000 0.000 0.227 968 D C 1.334 177.459 176.300 -0.292 0.000 1.012 968 D CA 0.541 54.415 54.000 -0.211 0.000 0.905 968 D CB -0.010 40.641 40.800 -0.249 0.000 0.895 968 D HN 0.350 nan 8.370 nan 0.000 0.532 969 Y N 0.292 120.441 120.300 -0.252 0.000 2.333 969 Y HA -0.072 4.478 4.550 -0.000 0.000 0.290 969 Y C 0.690 176.255 175.900 -0.557 0.000 1.144 969 Y CA 0.506 58.313 58.100 -0.488 0.000 1.228 969 Y CB -0.623 37.325 38.460 -0.853 0.000 0.985 969 Y HN -0.060 nan 8.280 nan 0.000 0.542 970 Y N 0.054 120.419 120.300 0.109 0.000 2.376 970 Y HA 0.205 4.755 4.550 -0.000 0.000 0.325 970 Y C 0.907 176.781 175.900 -0.044 0.000 1.199 970 Y CA -1.305 56.824 58.100 0.048 0.000 1.206 970 Y CB 0.778 39.273 38.460 0.057 0.000 1.229 970 Y HN -0.129 nan 8.280 nan 0.000 0.480 971 D N 0.112 120.544 120.400 0.054 0.000 2.277 971 D HA 0.026 4.666 4.640 -0.000 0.000 0.209 971 D C -0.794 175.182 176.300 -0.540 0.000 0.970 971 D CA 1.225 55.052 54.000 -0.288 0.000 0.874 971 D CB 0.243 40.818 40.800 -0.376 0.000 0.982 971 D HN 0.391 nan 8.370 nan 0.000 0.504 972 Y N -1.035 119.329 120.300 0.107 0.000 2.524 972 Y HA 0.347 4.897 4.550 -0.000 0.000 0.347 972 Y C -0.850 175.103 175.900 0.090 0.000 1.005 972 Y CA -1.472 56.667 58.100 0.066 0.000 1.025 972 Y CB 1.494 39.958 38.460 0.006 0.000 1.275 972 Y HN -0.287 nan 8.280 nan 0.000 0.460 973 F N 2.925 122.928 119.950 0.089 0.000 2.410 973 F HA 0.580 5.107 4.527 -0.000 0.000 0.349 973 F C -0.595 175.154 175.800 -0.086 0.000 1.117 973 F CA -0.713 57.267 58.000 -0.033 0.000 1.104 973 F CB 0.716 39.677 39.000 -0.064 0.000 1.122 973 F HN 0.521 nan 8.300 nan 0.000 0.483 974 E N 3.673 123.386 120.200 -0.811 0.000 2.272 974 E HA 0.492 4.842 4.350 -0.000 0.000 0.269 974 E C -1.122 174.879 176.600 -0.999 0.000 0.877 974 E CA -0.964 54.922 56.400 -0.856 0.000 0.755 974 E CB 2.368 31.827 29.700 -0.402 0.000 1.192 974 E HN 0.638 nan 8.360 nan 0.000 0.422 975 T N 1.541 115.486 114.554 -1.016 0.000 2.830 975 T HA 0.491 4.840 4.350 -0.000 0.000 0.322 975 T C -1.812 172.472 174.700 -0.694 0.000 1.501 975 T CA -0.604 61.124 62.100 -0.619 0.000 1.036 975 T CB 0.545 69.167 68.868 -0.410 0.000 1.379 975 T HN 0.284 nan 8.240 nan 0.000 0.493 976 F N 2.030 121.789 119.950 -0.319 0.000 2.397 976 F HA 0.707 5.234 4.527 -0.000 0.000 0.331 976 F C 0.483 175.993 175.800 -0.482 0.000 1.090 976 F CA -0.419 57.391 58.000 -0.317 0.000 1.065 976 F CB 1.837 40.695 39.000 -0.236 0.000 1.184 976 F HN 0.422 nan 8.300 nan 0.000 0.499 977 V N -0.158 119.523 119.914 -0.387 0.000 2.876 977 V HA 1.081 5.201 4.120 -0.000 0.000 0.312 977 V C -0.532 175.193 176.094 -0.614 0.000 1.085 977 V CA -0.507 61.249 62.300 -0.907 0.000 0.945 977 V CB 1.242 32.095 31.823 -1.618 0.000 1.017 977 V HN 1.098 nan 8.190 nan 0.000 0.428 978 G N 1.024 109.491 108.800 -0.555 0.000 2.349 978 G HA2 0.486 4.446 3.960 -0.000 0.000 0.294 978 G HA3 0.486 4.446 3.960 -0.000 0.000 0.294 978 G C -1.296 173.721 174.900 0.196 0.000 1.380 978 G CA -0.278 44.800 45.100 -0.036 0.000 0.811 978 G HN 1.227 nan 8.290 nan 0.000 0.519 979 V N 1.778 121.795 119.914 0.172 0.000 2.540 979 V HA 0.117 4.236 4.120 -0.000 0.000 0.297 979 V C 0.728 176.869 176.094 0.078 0.000 1.024 979 V CA -0.031 62.334 62.300 0.109 0.000 1.105 979 V CB 1.207 33.060 31.823 0.050 0.000 0.938 979 V HN 0.674 nan 8.190 nan 0.000 0.482 980 D N 4.812 125.266 120.400 0.091 0.000 2.434 980 D HA -0.028 4.612 4.640 -0.000 0.000 0.252 980 D C 0.928 177.257 176.300 0.047 0.000 1.185 980 D CA -0.180 53.874 54.000 0.090 0.000 0.886 980 D CB 1.017 41.901 40.800 0.142 0.000 1.148 980 D HN 0.518 nan 8.370 nan 0.000 0.483 981 Q N 2.328 122.155 119.800 0.045 0.000 2.541 981 Q HA -0.088 4.252 4.340 -0.000 0.000 0.215 981 Q C 0.773 176.776 176.000 0.005 0.000 0.977 981 Q CA 0.448 56.263 55.803 0.019 0.000 0.934 981 Q CB -0.097 28.655 28.738 0.024 0.000 0.988 981 Q HN 0.694 nan 8.270 nan 0.000 0.521 985 G N 0.701 109.481 108.800 -0.033 0.000 2.175 985 G HA2 0.027 3.987 3.960 -0.000 0.000 0.244 985 G HA3 0.027 3.987 3.960 -0.000 0.000 0.244 985 G C 0.799 175.678 174.900 -0.035 0.000 0.982 985 G CA 1.141 46.223 45.100 -0.029 0.000 0.641 985 G HN 2.527 nan 8.290 nan 0.000 0.527 986 T N -3.245 111.279 114.554 -0.049 0.000 2.893 986 T HA 0.622 4.972 4.350 -0.000 0.000 0.279 986 T C 1.227 175.901 174.700 -0.043 0.000 0.991 986 T CA 0.304 62.371 62.100 -0.055 0.000 0.950 986 T CB 1.841 70.654 68.868 -0.091 0.000 1.223 986 T HN 0.915 nan 8.240 nan 0.000 0.585 987 V N 0.684 120.575 119.914 -0.040 0.000 3.592 987 V HA 0.376 4.495 4.120 -0.000 0.000 0.272 987 V C 1.431 177.505 176.094 -0.032 0.000 1.228 987 V CA 0.426 62.709 62.300 -0.028 0.000 1.173 987 V CB -1.747 30.065 31.823 -0.018 0.000 0.873 987 V HN 1.112 nan 8.190 nan 0.000 0.476 988 A N 1.295 124.083 122.820 -0.052 0.000 2.598 988 A HA 0.358 4.677 4.320 -0.000 0.000 0.239 988 A C 0.559 178.122 177.584 -0.036 0.000 1.032 988 A CA 1.182 53.183 52.037 -0.060 0.000 0.760 988 A CB -0.285 18.668 19.000 -0.078 0.000 0.946 988 A HN 1.277 nan 8.150 nan 0.000 0.512 989 S N 2.115 117.792 115.700 -0.039 0.000 2.653 989 S HA 0.636 5.106 4.470 -0.000 0.000 0.268 989 S C -0.606 173.967 174.600 -0.046 0.000 1.153 989 S CA -0.209 57.975 58.200 -0.027 0.000 1.036 989 S CB 0.136 63.328 63.200 -0.014 0.000 1.103 989 S HN 1.609 nan 8.310 nan 0.000 0.466 990 I N -0.561 119.975 120.570 -0.057 0.000 3.191 990 I HA 0.960 5.130 4.170 -0.000 0.000 0.313 990 I C -0.840 175.219 176.117 -0.097 0.000 1.193 990 I CA -1.075 60.150 61.300 -0.126 0.000 0.968 990 I CB 2.081 39.918 38.000 -0.271 0.000 1.262 990 I HN 0.735 nan 8.210 nan 0.000 0.456 991 S N 1.004 116.606 115.700 -0.163 0.000 2.569 991 S HA 0.752 5.222 4.470 -0.000 0.000 0.280 991 S C -1.327 173.147 174.600 -0.210 0.000 1.111 991 S CA -0.619 57.542 58.200 -0.065 0.000 0.887 991 S CB 1.670 64.876 63.200 0.011 0.000 1.095 991 S HN 0.515 nan 8.310 nan 0.000 0.476 992 F N 0.838 120.840 119.950 0.087 0.000 2.458 992 F HA 0.582 5.108 4.527 -0.000 0.000 0.336 992 F C 0.613 176.556 175.800 0.238 0.000 1.114 992 F CA -0.386 57.720 58.000 0.178 0.000 0.987 992 F CB 1.870 41.000 39.000 0.217 0.000 1.130 992 F HN 0.641 nan 8.300 nan 0.000 0.458 993 E N 1.878 122.331 120.200 0.421 0.000 2.288 993 E HA 0.691 5.041 4.350 -0.000 0.000 0.268 993 E C -1.477 175.353 176.600 0.384 0.000 0.885 993 E CA -0.994 55.595 56.400 0.315 0.000 0.767 993 E CB 3.158 32.990 29.700 0.221 0.000 1.220 993 E HN 0.252 nan 8.360 nan 0.000 0.427 994 V N 2.707 122.770 119.914 0.249 0.000 2.588 994 V HA 0.394 4.514 4.120 -0.000 0.000 0.304 994 V C -1.333 174.747 176.094 -0.023 0.000 1.042 994 V CA -0.790 61.655 62.300 0.241 0.000 0.877 994 V CB 0.986 32.999 31.823 0.317 0.000 0.996 994 V HN 0.596 nan 8.190 nan 0.000 0.425 995 Y N 4.221 124.585 120.300 0.106 0.000 2.429 995 Y HA 0.733 5.282 4.550 -0.000 0.000 0.342 995 Y C -0.194 175.730 175.900 0.040 0.000 1.004 995 Y CA -0.806 57.337 58.100 0.072 0.000 1.075 995 Y CB 2.022 40.513 38.460 0.051 0.000 1.214 995 Y HN 0.399 nan 8.280 nan 0.000 0.455 996 L N 3.523 124.848 121.223 0.170 0.000 2.349 996 L HA 0.358 4.698 4.340 -0.000 0.000 0.278 996 L C -0.450 176.484 176.870 0.108 0.000 0.996 996 L CA -0.563 54.342 54.840 0.107 0.000 0.825 996 L CB 1.378 43.481 42.059 0.074 0.000 1.243 996 L HN 0.815 nan 8.230 nan 0.000 0.412 997 D N 1.517 121.968 120.400 0.083 0.000 3.574 997 D HA -0.308 4.332 4.640 -0.000 0.000 0.153 997 D C 0.312 176.673 176.300 0.102 0.000 0.965 997 D CA 1.636 55.677 54.000 0.069 0.000 1.047 997 D CB -0.217 40.613 40.800 0.049 0.000 0.492 997 D HN 0.609 nan 8.370 nan 0.000 0.492 998 N N 2.391 121.146 118.700 0.092 0.000 2.376 998 N HA 0.113 4.853 4.740 -0.000 0.000 0.249 998 N C -0.442 175.171 175.510 0.170 0.000 1.140 998 N CA 0.159 53.274 53.050 0.108 0.000 0.870 998 N CB 0.389 38.910 38.487 0.057 0.000 1.124 998 N HN 0.535 nan 8.380 nan 0.000 0.505 999 E N -0.789 119.538 120.200 0.212 0.000 2.314 999 E HA 0.310 4.660 4.350 -0.000 0.000 0.272 999 E C -0.959 175.713 176.600 0.121 0.000 0.884 999 E CA -0.956 55.559 56.400 0.191 0.000 0.753 999 E CB 2.040 31.796 29.700 0.092 0.000 1.213 999 E HN -0.192 nan 8.360 nan 0.000 0.432 1000 K N 1.822 122.172 120.400 -0.084 0.000 2.412 1000 K HA 0.094 4.414 4.320 -0.000 0.000 0.281 1000 K C 0.620 177.099 176.600 -0.201 0.000 1.027 1000 K CA 0.196 56.165 56.287 -0.530 0.000 0.989 1000 K CB 0.937 33.109 32.500 -0.546 0.000 0.935 1000 K HN 0.553 nan 8.250 nan 0.000 0.475 1001 V N 2.120 121.946 119.914 -0.147 0.000 3.612 1001 V HA 0.391 4.511 4.120 -0.000 0.000 0.268 1001 V C -0.230 175.930 176.094 0.110 0.000 1.365 1001 V CA -0.189 62.118 62.300 0.011 0.000 1.044 1001 V CB -0.246 31.619 31.823 0.071 0.000 0.820 1001 V HN 0.634 nan 8.190 nan 0.000 0.444 1002 F N 0.997 120.895 119.950 -0.086 0.000 2.596 1002 F HA 0.770 5.297 4.527 -0.000 0.000 0.311 1002 F C -1.935 173.844 175.800 -0.035 0.000 1.116 1002 F CA -0.654 57.326 58.000 -0.033 0.000 0.957 1002 F CB 2.111 41.122 39.000 0.018 0.000 1.250 1002 F HN 0.009 nan 8.300 nan 0.000 0.444 1003 D N 2.476 122.386 120.400 -0.818 0.000 2.736 1003 D HA 0.193 4.832 4.640 -0.000 0.000 0.243 1003 D C 0.244 176.092 176.300 -0.753 0.000 1.304 1003 D CA 0.033 53.711 54.000 -0.536 0.000 0.934 1003 D CB 2.082 42.728 40.800 -0.258 0.000 1.382 1003 D HN 0.525 nan 8.370 nan 0.000 0.571 1004 S N 1.948 117.393 115.700 -0.425 0.000 2.453 1004 S HA 0.245 4.714 4.470 -0.000 0.000 0.231 1004 S C 1.390 175.947 174.600 -0.070 0.000 1.005 1004 S CA 0.646 58.750 58.200 -0.160 0.000 0.949 1004 S CB -0.478 62.875 63.200 0.254 0.000 0.774 1004 S HN 0.964 nan 8.310 nan 0.000 0.510 1005 G N 1.546 110.310 108.800 -0.061 0.000 2.692 1005 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.248 1005 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.248 1005 G C -0.273 174.646 174.900 0.030 0.000 1.340 1005 G CA -0.162 44.929 45.100 -0.016 0.000 0.896 1005 G HN 0.872 nan 8.290 nan 0.000 0.570 1009 G N -0.029 108.772 108.800 0.002 0.000 2.450 1009 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.220 1009 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.220 1009 G C 0.639 175.544 174.900 0.008 0.000 1.130 1009 G CA 1.218 46.317 45.100 -0.002 0.000 0.760 1009 G HN 0.802 nan 8.290 nan 0.000 0.557 1010 D N -0.086 120.320 120.400 0.010 0.000 2.363 1010 D HA 0.112 4.752 4.640 -0.000 0.000 0.214 1010 D C 0.478 176.791 176.300 0.020 0.000 1.093 1010 D CA 0.156 54.163 54.000 0.012 0.000 0.837 1010 D CB 0.349 41.153 40.800 0.007 0.000 0.948 1010 D HN 0.056 nan 8.370 nan 0.000 0.507 1011 T N 1.280 115.852 114.554 0.030 0.000 2.814 1011 T HA 0.144 4.494 4.350 -0.000 0.000 0.297 1011 T C 0.624 175.351 174.700 0.045 0.000 0.956 1011 T CA -0.040 62.083 62.100 0.039 0.000 1.123 1011 T CB 1.036 69.935 68.868 0.051 0.000 0.902 1011 T HN -0.091 nan 8.240 nan 0.000 0.528 1012 T N 4.747 119.327 114.554 0.044 0.000 2.934 1012 T HA 0.061 4.410 4.350 -0.000 0.000 0.306 1012 T C 0.962 175.702 174.700 0.066 0.000 1.042 1012 T CA -0.365 61.764 62.100 0.049 0.000 1.145 1012 T CB 0.250 69.146 68.868 0.048 0.000 0.982 1012 T HN 0.690 nan 8.240 nan 0.000 0.544 1013 Q N 2.379 122.223 119.800 0.073 0.000 2.414 1013 Q HA 0.137 4.477 4.340 -0.000 0.000 0.288 1013 Q C -0.626 175.454 176.000 0.134 0.000 1.086 1013 Q CA 0.186 56.043 55.803 0.089 0.000 0.943 1013 Q CB 0.480 29.290 28.738 0.121 0.000 1.282 1013 Q HN 0.481 nan 8.270 nan 0.000 0.438 1014 K N 0.950 121.412 120.400 0.104 0.000 2.259 1014 K HA 0.322 4.642 4.320 -0.000 0.000 0.249 1014 K C -1.335 175.274 176.600 0.016 0.000 0.942 1014 K CA -0.928 55.429 56.287 0.118 0.000 0.816 1014 K CB 1.536 34.141 32.500 0.175 0.000 1.155 1014 K HN 0.574 nan 8.250 nan 0.000 0.428 1015 H N 0.809 119.776 119.070 -0.170 0.000 2.467 1015 H HA 0.380 4.936 4.556 -0.000 0.000 0.326 1015 H C -1.228 173.799 175.328 -0.502 0.000 1.094 1015 H CA -0.518 55.195 56.048 -0.559 0.000 1.253 1015 H CB 0.952 30.368 29.762 -0.576 0.000 1.439 1015 H HN 0.176 nan 8.280 nan 0.000 0.479 1016 V N 6.051 125.222 119.914 -1.238 0.000 2.459 1016 V HA 0.325 4.444 4.120 -0.000 0.000 0.295 1016 V C -0.307 175.155 176.094 -1.054 0.000 1.029 1016 V CA -0.819 60.832 62.300 -1.081 0.000 0.874 1016 V CB 1.299 32.419 31.823 -1.172 0.000 0.985 1016 V HN 0.789 nan 8.190 nan 0.000 0.438 1017 K N 4.494 124.556 120.400 -0.563 0.000 2.716 1017 K HA 0.628 4.948 4.320 -0.000 0.000 0.249 1017 K C -1.421 175.129 176.600 -0.084 0.000 1.004 1017 K CA -0.441 55.626 56.287 -0.368 0.000 0.968 1017 K CB 1.841 34.145 32.500 -0.326 0.000 1.214 1017 K HN 0.628 nan 8.250 nan 0.000 0.476 1018 V N 0.933 120.889 119.914 0.070 0.000 2.680 1018 V HA 0.741 4.861 4.120 -0.000 0.000 0.309 1018 V C -2.729 173.548 176.094 0.306 0.000 1.052 1018 V CA -2.500 59.918 62.300 0.196 0.000 0.908 1018 V CB 1.395 33.318 31.823 0.166 0.000 1.001 1018 V HN 0.584 nan 8.190 nan 0.000 0.431 1019 P HA 0.393 nan 4.420 nan 0.000 0.280 1019 P C 0.479 177.773 177.300 -0.010 0.000 1.244 1019 P CA -0.204 62.897 63.100 0.001 0.000 0.784 1019 P CB 1.399 33.097 31.700 -0.004 0.000 0.913 1020 I N -1.094 119.436 120.570 -0.067 0.000 4.082 1020 I HA 0.363 4.533 4.170 -0.000 0.000 0.337 1020 I C 0.644 176.740 176.117 -0.035 0.000 1.352 1020 I CA -0.622 60.673 61.300 -0.009 0.000 1.097 1020 I CB 0.042 38.064 38.000 0.037 0.000 1.048 1020 I HN 0.071 nan 8.210 nan 0.000 0.393 1021 A N 2.035 124.808 122.820 -0.078 0.000 2.580 1021 A HA 0.337 4.657 4.320 -0.000 0.000 0.244 1021 A C 1.599 179.160 177.584 -0.039 0.000 1.045 1021 A CA 1.035 53.031 52.037 -0.068 0.000 0.761 1021 A CB -0.816 18.134 19.000 -0.084 0.000 0.962 1021 A HN 1.255 nan 8.150 nan 0.000 0.512 1022 G N 1.732 110.510 108.800 -0.038 0.000 2.162 1022 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.260 1022 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.260 1022 G C 0.178 175.070 174.900 -0.013 0.000 0.976 1022 G CA 0.738 45.822 45.100 -0.026 0.000 0.655 1022 G HN 0.779 nan 8.290 nan 0.000 0.533 1023 K N 0.107 120.503 120.400 -0.008 0.000 2.123 1023 K HA 0.509 4.829 4.320 -0.000 0.000 0.259 1023 K C 0.646 177.249 176.600 0.006 0.000 0.960 1023 K CA -0.969 55.321 56.287 0.006 0.000 0.872 1023 K CB 1.103 33.613 32.500 0.017 0.000 1.079 1023 K HN 0.083 nan 8.250 nan 0.000 0.440 1024 N N 0.203 118.911 118.700 0.012 0.000 2.348 1024 N HA 0.032 4.771 4.740 -0.000 0.000 0.183 1024 N C -0.493 175.032 175.510 0.024 0.000 1.094 1024 N CA 0.362 53.419 53.050 0.013 0.000 0.885 1024 N CB 0.849 39.342 38.487 0.009 0.000 1.065 1024 N HN 0.439 nan 8.380 nan 0.000 0.472 1025 T N 1.238 115.808 114.554 0.028 0.000 2.971 1025 T HA 0.409 4.759 4.350 -0.000 0.000 0.304 1025 T C -1.229 173.491 174.700 0.034 0.000 1.038 1025 T CA -0.548 61.573 62.100 0.034 0.000 1.007 1025 T CB 2.428 71.312 68.868 0.027 0.000 1.055 1025 T HN -0.082 nan 8.240 nan 0.000 0.451 1026 L N 3.073 124.314 121.223 0.029 0.000 2.313 1026 L HA 0.747 5.087 4.340 -0.000 0.000 0.283 1026 L C -0.519 176.364 176.870 0.021 0.000 1.013 1026 L CA -0.365 54.462 54.840 -0.021 0.000 0.816 1026 L CB 1.127 43.084 42.059 -0.169 0.000 1.236 1026 L HN 0.583 nan 8.230 nan 0.000 0.419 1027 K N 5.833 126.262 120.400 0.049 0.000 2.376 1027 K HA 0.612 4.932 4.320 -0.000 0.000 0.257 1027 K C -1.800 174.871 176.600 0.119 0.000 0.939 1027 K CA -0.602 55.723 56.287 0.063 0.000 0.809 1027 K CB 1.155 33.679 32.500 0.039 0.000 1.121 1027 K HN 0.736 nan 8.250 nan 0.000 0.425 1028 L N 4.371 125.620 121.223 0.044 0.000 2.307 1028 L HA 0.550 4.890 4.340 -0.000 0.000 0.284 1028 L C -0.779 176.184 176.870 0.154 0.000 1.023 1028 L CA -1.261 53.634 54.840 0.091 0.000 0.810 1028 L CB 1.754 43.682 42.059 -0.218 0.000 1.231 1028 L HN 0.329 nan 8.230 nan 0.000 0.423 1029 V N 3.744 123.830 119.914 0.288 0.000 2.588 1029 V HA 0.452 4.572 4.120 -0.000 0.000 0.304 1029 V C -0.239 175.921 176.094 0.110 0.000 1.042 1029 V CA -0.668 61.715 62.300 0.138 0.000 0.877 1029 V CB 2.478 34.403 31.823 0.170 0.000 0.996 1029 V HN 0.435 nan 8.190 nan 0.000 0.425 1030 V N 4.848 124.695 119.914 -0.111 0.000 2.378 1030 V HA 0.470 4.590 4.120 -0.000 0.000 0.288 1030 V C 0.065 175.978 176.094 -0.302 0.000 1.016 1030 V CA -0.833 61.284 62.300 -0.306 0.000 0.840 1030 V CB 1.324 32.934 31.823 -0.355 0.000 0.994 1030 V HN 0.832 nan 8.190 nan 0.000 0.431 1031 K N 2.379 122.660 120.400 -0.198 0.000 2.132 1031 K HA 0.389 4.709 4.320 -0.000 0.000 0.241 1031 K C 0.292 176.868 176.600 -0.040 0.000 1.000 1031 K CA -0.652 55.623 56.287 -0.021 0.000 0.911 1031 K CB 1.129 33.663 32.500 0.056 0.000 1.093 1031 K HN 0.774 nan 8.250 nan 0.000 0.460 1032 D N -0.248 120.178 120.400 0.043 0.000 2.358 1032 D HA 0.063 4.703 4.640 -0.000 0.000 0.224 1032 D C 0.849 177.150 176.300 0.001 0.000 1.123 1032 D CA 0.067 54.078 54.000 0.019 0.000 0.833 1032 D CB -0.078 40.761 40.800 0.065 0.000 0.946 1032 D HN 0.800 nan 8.370 nan 0.000 0.505 1033 G N -0.139 108.657 108.800 -0.007 0.000 2.175 1033 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.265 1033 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.265 1033 G C 1.212 176.115 174.900 0.006 0.000 0.979 1033 G CA 0.533 45.631 45.100 -0.005 0.000 0.663 1033 G HN 1.450 nan 8.290 nan 0.000 0.533 1034 G N -0.891 107.917 108.800 0.013 0.000 2.157 1034 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.248 1034 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.248 1034 G C 0.601 175.507 174.900 0.011 0.000 0.979 1034 G CA 1.320 46.428 45.100 0.013 0.000 0.650 1034 G HN 1.528 nan 8.290 nan 0.000 0.529 1035 D N 0.006 120.413 120.400 0.012 0.000 3.013 1035 D HA 0.530 5.170 4.640 -0.000 0.000 0.235 1035 D C 1.228 177.538 176.300 0.017 0.000 1.540 1035 D CA 1.142 55.148 54.000 0.011 0.000 1.303 1035 D CB -0.440 40.364 40.800 0.008 0.000 0.980 1035 D HN 1.058 nan 8.370 nan 0.000 0.250 1036 S N -0.865 114.849 115.700 0.023 0.000 2.697 1036 S HA 0.432 4.901 4.470 -0.000 0.000 0.289 1036 S C 0.752 175.383 174.600 0.053 0.000 1.149 1036 S CA -0.607 57.614 58.200 0.036 0.000 0.850 1036 S CB 0.934 64.155 63.200 0.035 0.000 1.151 1036 S HN 0.515 nan 8.310 nan 0.000 0.491 1037 I N -0.799 119.824 120.570 0.087 0.000 3.444 1037 I HA 0.369 4.539 4.170 -0.000 0.000 0.287 1037 I C 0.963 177.191 176.117 0.185 0.000 1.302 1037 I CA -0.341 61.049 61.300 0.150 0.000 1.368 1037 I CB -1.106 37.034 38.000 0.234 0.000 1.048 1037 I HN 0.663 nan 8.210 nan 0.000 0.487 1038 G N 0.777 109.643 108.800 0.110 0.000 2.254 1038 G HA2 0.216 4.175 3.960 -0.000 0.000 0.253 1038 G HA3 0.216 4.175 3.960 -0.000 0.000 0.253 1038 G C 0.689 175.620 174.900 0.052 0.000 1.246 1038 G CA 0.401 45.558 45.100 0.095 0.000 0.946 1038 G HN 0.457 nan 8.290 nan 0.000 0.474 1039 S N 1.085 116.830 115.700 0.076 0.000 3.261 1039 S HA -0.164 4.306 4.470 -0.000 0.000 0.287 1039 S C 0.468 175.006 174.600 -0.103 0.000 1.281 1039 S CA 1.068 59.230 58.200 -0.063 0.000 1.053 1039 S CB -0.921 62.209 63.200 -0.117 0.000 1.251 1039 S HN 0.780 nan 8.310 nan 0.000 0.659 1040 D N 2.072 122.362 120.400 -0.183 0.000 2.934 1040 D HA 0.130 4.770 4.640 -0.000 0.000 0.237 1040 D C 0.315 176.333 176.300 -0.471 0.000 1.158 1040 D CA 0.168 53.985 54.000 -0.305 0.000 0.971 1040 D CB -0.316 40.344 40.800 -0.234 0.000 1.123 1040 D HN 0.631 nan 8.370 nan 0.000 0.467 1041 H N 0.099 118.920 119.070 -0.416 0.000 2.782 1041 H HA 0.426 4.982 4.556 -0.000 0.000 0.285 1041 H C 0.870 176.135 175.328 -0.104 0.000 1.093 1041 H CA -0.615 55.298 56.048 -0.225 0.000 1.410 1041 H CB 1.070 30.786 29.762 -0.077 0.000 1.439 1041 H HN 0.151 nan 8.280 nan 0.000 0.469 1042 G N 2.172 110.984 108.800 0.020 0.000 2.416 1042 G HA2 0.365 4.324 3.960 -0.000 0.000 0.324 1042 G HA3 0.365 4.324 3.960 -0.000 0.000 0.324 1042 G C -0.709 174.278 174.900 0.145 0.000 1.194 1042 G CA -0.439 44.708 45.100 0.078 0.000 0.922 1042 G HN 0.461 nan 8.290 nan 0.000 0.467 1043 S N 0.350 116.127 115.700 0.129 0.000 2.513 1043 S HA 0.576 5.046 4.470 -0.000 0.000 0.299 1043 S C -1.136 173.352 174.600 -0.187 0.000 1.087 1043 S CA -0.416 57.818 58.200 0.056 0.000 1.012 1043 S CB 1.201 64.447 63.200 0.077 0.000 1.044 1043 S HN 0.431 nan 8.310 nan 0.000 0.485 1044 F N 1.873 121.851 119.950 0.046 0.000 2.293 1044 F HA 0.437 4.964 4.527 -0.000 0.000 0.370 1044 F C 1.131 176.849 175.800 -0.137 0.000 1.090 1044 F CA -0.600 57.367 58.000 -0.056 0.000 1.133 1044 F CB 0.784 39.833 39.000 0.081 0.000 1.360 1044 F HN 0.669 nan 8.300 nan 0.000 0.489 1045 G N 1.392 110.029 108.800 -0.272 0.000 2.355 1045 G HA2 0.311 4.271 3.960 -0.000 0.000 0.276 1045 G HA3 0.311 4.271 3.960 -0.000 0.000 0.276 1045 G C 0.068 174.827 174.900 -0.234 0.000 1.198 1045 G CA -0.216 44.475 45.100 -0.682 0.000 0.876 1045 G HN 0.803 nan 8.290 nan 0.000 0.478 1046 D N -0.240 120.222 120.400 0.104 0.000 3.012 1046 D HA -0.159 4.481 4.640 -0.000 0.000 0.222 1046 D C 1.033 177.488 176.300 0.259 0.000 1.167 1046 D CA 1.097 55.299 54.000 0.337 0.000 0.854 1046 D CB -1.144 39.948 40.800 0.486 0.000 1.107 1046 D HN 0.899 nan 8.370 nan 0.000 0.421 1047 A N 1.001 123.935 122.820 0.191 0.000 2.548 1047 A HA 0.398 4.718 4.320 -0.000 0.000 0.247 1047 A C 0.679 178.356 177.584 0.155 0.000 1.067 1047 A CA 1.151 53.270 52.037 0.137 0.000 0.757 1047 A CB 0.284 19.432 19.000 0.245 0.000 0.996 1047 A HN 0.413 nan 8.150 nan 0.000 0.504 1048 K N 2.236 122.648 120.400 0.020 0.000 2.597 1048 K HA 0.586 4.905 4.320 -0.000 0.000 0.282 1048 K C -1.755 174.805 176.600 -0.067 0.000 0.975 1048 K CA -0.922 55.287 56.287 -0.129 0.000 0.867 1048 K CB 0.897 33.145 32.500 -0.419 0.000 1.465 1048 K HN 0.411 nan 8.250 nan 0.000 0.417 1049 L N 1.379 122.474 121.223 -0.214 0.000 2.312 1049 L HA 0.558 4.898 4.340 -0.000 0.000 0.281 1049 L C 0.132 176.766 176.870 -0.393 0.000 1.070 1049 L CA -0.457 54.229 54.840 -0.256 0.000 0.805 1049 L CB 1.540 43.336 42.059 -0.438 0.000 1.174 1049 L HN 0.936 nan 8.230 nan 0.000 0.434 1050 T N 0.000 114.516 114.554 -0.064 0.000 3.816 1050 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 1050 T CA 0.000 62.155 62.100 0.091 0.000 1.349 1050 T CB 0.000 68.868 68.868 0.000 0.000 0.612 1050 T HN 0.000 nan 8.240 nan 0.000 0.658